3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid

C14H15Cl2NO4 — CID 43516097

IUPAC3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid
SMILESCC(Oc1c(Cl)cc(Cl)cc1C(=O)O)C(=O)N1CCCC1
InChIInChI=1S/C14H15Cl2NO4/c1-8(13(18)17-4-2-3-5-17)21-12-10(14(19)20)6-9(15)7-11(12)16/h6-8H,2-5H2,1H3,(H,19,20)
InChIKeyVHGTUSYUFSADPT-UHFFFAOYSA-N
MW332.18 g/mol
LogP3.08
Rot. Bonds4

About 3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid

3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid (PubChem CID 43516097) has the molecular formula C14H15Cl2NO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is 3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid
PubChem CID43516097
Molecular FormulaC14H15Cl2NO4
Molecular Weight332.18 g/mol
Exact Mass331.04
IUPAC Name3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid
SMILESCC(Oc1c(Cl)cc(Cl)cc1C(=O)O)C(=O)N1CCCC1
InChIInChI=1S/C14H15Cl2NO4/c1-8(13(18)17-4-2-3-5-17)21-12-10(14(19)20)6-9(15)7-11(12)16/h6-8H,2-5H2,1H3,(H,19,20)
InChIKeyVHGTUSYUFSADPT-UHFFFAOYSA-N
XLogP3.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde
CID 104665561
2-[2,4-dichloro-6-(hydroxymethyl)phenoxy]-1-morpholin-4-ylpropan-1-one
CID 43516184
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43516100
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
2-fluoro-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid
CID 107675551
2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 2969657
1-[4-(3,5-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110800255
2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43116101
(2S)-1-(4-acetylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)propan-1-one
CID 95286382
5-amino-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzoic acid
CID 43379931
4-amino-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzoic acid
CID 106954912

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid?
The IUPAC name of 3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid (CID 43516097) is 3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid?
The canonical SMILES for 3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid is CC(Oc1c(Cl)cc(Cl)cc1C(=O)O)C(=O)N1CCCC1.
What is the InChIKey of 3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid?
The InChIKey is VHGTUSYUFSADPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO4/c1-8(13(18)17-4-2-3-5-17)21-12-10(14(19)20)6-9(15)7-11(12)16/h6-8H,2-5H2,1H3,(H,19,20).
What are the key properties of 3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid?
3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid has a molecular weight of 332.18 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid is sourced from PubChem (CID 43516097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).